PubChemLite - Schembl7407998 (C36H35F2N3O6S)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C(=O)N)C3=C(CC(OC3=O)(CCC4=CC=C(C=C4)F)CCC5=CC=C(C=C5)F)O

InChI

InChI=1S/C36H35F2N3O6S/c1-2-30(25-4-3-5-29(20-25)41-48(45,46)32-15-10-26(22-40-32)34(39)43)33-31(42)21-36(47-35(33)44,18-16-23-6-11-27(37)12-7-23)19-17-24-8-13-28(38)14-9-24/h3-15,20,22,30,41-42H,2,16-19,21H2,1H3,(H2,39,43)

InChIKey

PSISVOCFYRZRIG-UHFFFAOYSA-N

Compound name

6-[[3-[1-[2,2-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-3H-pyran-5-yl]propyl]phenyl]sulfamoyl]pyridine-3-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	676.22872	260.4
[M+Na]+	698.21066	262.8
[M-H]-	674.21416	269.0
[M+NH4]+	693.25526	256.2
[M+K]+	714.18460	257.6
[M+H-H2O]+	658.21870	245.2
[M+HCOO]-	720.21964	266.5
[M+CH3COO]-	734.23529	274.8
[M+Na-2H]-	696.19611	257.7
[M]+	675.22089	260.1
[M]-	675.22199	260.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.22872

260.4

[M+Na]+

698.21066

262.8

[M-H]-

674.21416

269.0

[M+NH4]+

693.25526

256.2

[M+K]+

714.18460

257.6

[M+H-H2O]+

658.21870

245.2

[M+HCOO]-

720.21964

266.5

[M+CH3COO]-

734.23529

274.8

[M+Na-2H]-

696.19611

257.7

[M]+

675.22089

260.1

[M]-

675.22199

260.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl7407998

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe